4-[[6-(but-2-ynoylamino)quinolin-4-yl]amino]-N-(4-methyl-2-pyridinyl)benzamide;bis(2,2,2-trifluoroacetic acid)

C30H23F6N5O6 — CID 121273693

About 4-[[6-(but-2-ynoylamino)quinolin-4-yl]amino]-N-(4-methyl-2-pyridinyl)benzamide;bis(2,2,2-trifluoroacetic acid)

4-[[6-(but-2-ynoylamino)quinolin-4-yl]amino]-N-(4-methyl-2-pyridinyl)benzamide;bis(2,2,2-trifluoroacetic acid) (PubChem CID 121273693) has the molecular formula C30H23F6N5O6 and a molecular weight of 663.53 g/mol. Its IUPAC name is 4-[[6-(but-2-ynoylamino)quinolin-4-yl]amino]-N-(4-methyl-2-pyridinyl)benzamide;bis(2,2,2-trifluoroacetic acid).

Molecular Properties

• Compound Name: 4-[[6-(but-2-ynoylamino)quinolin-4-yl]amino]-N-(4-methyl-2-pyridinyl)benzamide;bis(2,2,2-trifluoroacetic acid)
• PubChem CID: 121273693
• Molecular Formula: C30H23F6N5O6
• Molecular Weight: 663.53 g/mol
• Exact Mass: 663.16
• IUPAC Name: 4-[[6-(but-2-ynoylamino)quinolin-4-yl]amino]-N-(4-methyl-2-pyridinyl)benzamide;bis(2,2,2-trifluoroacetic acid)
• SMILES: CC#CC(=O)Nc1ccc2nccc(Nc3ccc(C(=O)Nc4cc(C)ccn4)cc3)c2c1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
• InChI: InChI=1S/C26H21N5O2.2C2HF3O2/c1-3-4-25(32)30-20-9-10-22-21(16-20)23(12-14-27-22)29-19-7-5-18(6-8-19)26(33)31-24-15-17(2)11-13-28-24;2*3-2(4,5)1(6)7/h5-16H,1-2H3,(H,27,29)(H,30,32)(H,28,31,33);2*(H,6,7)
• InChIKey: GTFVJHLSJFZVQN-UHFFFAOYSA-N
• XLogP: 6.16
• TPSA: 170.61 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	663.53
LogP ≤ 5	6.16
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-[[6-(but-2-ynoylamino)quinolin-4-yl]amino]-N-(4-methyl-2-pyridinyl)benzamide;bis(2,2,2-trifluoroacetic acid)?

The IUPAC name of 4-[[6-(but-2-ynoylamino)quinolin-4-yl]amino]-N-(4-methyl-2-pyridinyl)benzamide;bis(2,2,2-trifluoroacetic acid) (CID 121273693) is 4-[[6-(but-2-ynoylamino)quinolin-4-yl]amino]-N-(4-methyl-2-pyridinyl)benzamide;bis(2,2,2-trifluoroacetic acid).

What is the SMILES notation for 4-[[6-(but-2-ynoylamino)quinolin-4-yl]amino]-N-(4-methyl-2-pyridinyl)benzamide;bis(2,2,2-trifluoroacetic acid)?

The canonical SMILES for 4-[[6-(but-2-ynoylamino)quinolin-4-yl]amino]-N-(4-methyl-2-pyridinyl)benzamide;bis(2,2,2-trifluoroacetic acid) is CC#CC(=O)Nc1ccc2nccc(Nc3ccc(C(=O)Nc4cc(C)ccn4)cc3)c2c1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.

What is the InChIKey of 4-[[6-(but-2-ynoylamino)quinolin-4-yl]amino]-N-(4-methyl-2-pyridinyl)benzamide;bis(2,2,2-trifluoroacetic acid)?

The InChIKey is GTFVJHLSJFZVQN-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H21N5O2.2C2HF3O2/c1-3-4-25(32)30-20-9-10-22-21(16-20)23(12-14-27-22)29-19-7-5-18(6-8-19)26(33)31-24-15-17(2)11-13-28-24;2*3-2(4,5)1(6)7/h5-16H,1-2H3,(H,27,29)(H,30,32)(H,28,31,33);2*(H,6,7).

What are the key properties of 4-[[6-(but-2-ynoylamino)quinolin-4-yl]amino]-N-(4-methyl-2-pyridinyl)benzamide;bis(2,2,2-trifluoroacetic acid)?

4-[[6-(but-2-ynoylamino)quinolin-4-yl]amino]-N-(4-methyl-2-pyridinyl)benzamide;bis(2,2,2-trifluoroacetic acid) has a molecular weight of 663.53 g/mol, XLogP of 6.16, 5 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[6-(but-2-ynoylamino)quinolin-4-yl]amino]-N-(4-methyl-2-pyridinyl)benzamide;bis(2,2,2-trifluoroacetic acid) is sourced from PubChem (CID 121273693), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).